Livestock Metabolome Database: Showing metabocard for 2-Imino-4(5H)-thiazolone (LMDB00830)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-30 18:57:33 UTC

Update Date

2016-08-01 19:17:47 UTC

Lmdb

LMDB00830

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Imino-4(5H)-thiazolone

Description

Anastrozole, also known as arimidex or ici D1033, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Anastrozole is a moderately basic compound (based on its pKa). Anastrozole is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Arimidex	Kegg
alpha,alpha,Alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile	HMDB
Anastrozol	HMDB
a,a,Alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile	HMDB
Α,α,alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile	HMDB
AstraZeneca brand OF anastrozole	HMDB
ICI D1033	HMDB
Zeneca brand OF anastrozole	HMDB
Zeneca ZD 1033	HMDB
2,2'-(5-(1H-1,2,4-Triazol-1-ylmethyl)-1,3-phenylene)bis(2-methylpropionitrile)	HMDB
Astra brand OF anastrozole	HMDB
Anastrazole	HMDB

Chemical Formula

C₁₇H₁₉N₅

Average Molecular Weight

293.3663

Monoisotopic Molecular Weight

293.164045633

IUPAC Name

2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

Traditional Name

anastrozole

CAS Registry Number

Not Available

SMILES

CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N

InChI Identifier

InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

InChI Key

YBBLVLTVTVSKRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Heteroaromatic compound
1,2,4-triazole
Azole
Azacycle
Organoheterocyclic compound
Nitrile
Carbonitrile
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nitrile (CHEBI:2704 )
triazoles (CHEBI:2704 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.31	ALOGPS
logP	3.03	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.47 m³·mol⁻¹	ChemAxon
Polarizability	31.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3290000000-ff4ef0855ebb4330d2d2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004l-1390000000-8636c0aef7d79b805328	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004l-1390000000-8636c0aef7d79b805328	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004l-0190000000-739ac0c546bb150b1c60	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0090000000-8ccdc5fa9f18334eae92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-0970000000-631de023e85e74dc9b97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-0090000000-da446dd012935939477a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-004i-0290000000-68b444c53777d3d51749	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00kf-0910000000-40a907f3bc5fa1999ffd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00e9-0900000000-55004c246dccb53413bb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-0980000000-71cd7bb463fca110eeab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-0290000000-2b885de3e2d4dc88aa81	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00e9-0900000000-5113a05488a50bd3517c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-01b9-0900000000-908023356faf6f180af3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-84795d1e4c8cdc8517aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-6a08f214a3b45616d2f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-2390000000-cad4b3339fe0a358312e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-84795d1e4c8cdc8517aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-6a08f214a3b45616d2f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-2390000000-cad4b3339fe0a358312e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-84795d1e4c8cdc8517aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-6a08f214a3b45616d2f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-2390000000-cad4b3339fe0a358312e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-cca188a9698d9ce00e77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-7e154d941cb439c9f5a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-5290000000-bd403a6901863274c5b7	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Feces
Plasma

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Feces	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details